#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pa4 n GLU 7 N 0.00 -0.26 0.00 1.64 1.02 -1.26 -4.72 120.64 117.06 1pa4 n GLU 7 Ca 0.00 0.49 -0.00 0.00 -0.02 0.00 0.00 57.16 57.63 1pa4 n GLU 7 Cb 0.00 -0.63 -0.00 0.00 -0.02 0.00 0.00 31.44 30.79 1pa4 n GLU 7 CO 0.00 0.00 0.00 -0.09 1.18 0.00 0.00 177.13 178.22 1pa4 h ARG 8 N 2.35 -0.01 0.04 3.49 2.43 -2.05 -1.82 114.38 118.82 1pa4 h ARG 8 Ca -0.04 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1pa4 h ARG 8 Cb 0.61 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.16 1pa4 h ARG 8 CO 0.02 -0.00 -0.03 1.37 -1.51 0.00 0.00 179.97 179.81 1pa4 h LEU 9 N -0.01 -0.07 -0.64 3.80 -0.00 -1.99 -0.90 115.31 115.51 1pa4 h LEU 9 Ca -0.00 0.00 0.12 0.00 -0.00 0.00 0.00 57.88 58.01 1pa4 h LEU 9 Cb 0.01 0.02 -0.12 0.00 -0.00 0.00 0.00 40.66 40.56 1pa4 h LEU 9 CO 0.00 -0.04 -0.21 -0.33 -0.00 0.00 0.00 178.44 177.85 1pa4 h GLU 10 N -0.07 -0.05 0.11 0.17 5.08 -1.94 0.14 114.58 118.02 1pa4 h GLU 10 Ca -0.00 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.37 1pa4 h GLU 10 Cb 0.06 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1pa4 h GLU 10 CO 0.00 -0.03 -0.12 -0.91 -1.00 0.00 0.00 179.01 176.95 1pa4 h ASN 11 N -0.05 -0.32 -1.07 1.42 4.21 -0.97 0.11 115.58 118.91 1pa4 h ASN 11 Ca 0.29 0.03 0.29 0.00 1.21 0.00 0.00 56.30 58.12 1pa4 h ASN 11 Cb 0.51 0.12 -0.10 0.00 -1.12 0.00 0.00 38.32 37.72 1pa4 h ASN 11 CO -0.68 -0.18 0.68 -0.78 -1.29 0.00 0.00 177.43 175.18 1pa4 h ASP 12 N -0.26 0.45 0.02 5.81 3.58 0.48 0.37 116.42 126.87 1pa4 h ASP 12 Ca 0.01 0.10 -0.00 0.00 0.42 0.00 0.00 57.03 57.56 1pa4 h ASP 12 Cb 0.26 0.03 0.00 0.00 1.72 0.00 0.00 39.33 41.34 1pa4 h ASP 12 CO -0.04 0.04 -0.01 0.40 -2.88 0.00 0.00 179.24 176.75 1pa4 h ILE 13 N 0.37 1.37 -0.27 2.25 2.04 0.50 -1.04 117.51 122.74 1pa4 h ILE 13 Ca 0.63 -1.27 0.06 0.00 1.00 0.00 0.00 64.86 65.28 1pa4 h ILE 13 Cb 1.62 2.22 -0.07 0.00 -0.74 0.00 0.00 36.82 39.84 1pa4 h ILE 13 CO -0.35 0.32 -0.28 0.40 0.00 0.00 0.00 178.15 178.25 1pa4 h ILE 14 N -0.59 0.33 0.00 -0.67 5.03 0.20 0.37 117.51 122.18 1pa4 h ILE 14 Ca -0.00 0.00 -0.02 0.00 -0.12 0.00 0.00 64.86 64.72 1pa4 h ILE 14 Cb 0.55 0.33 -0.00 0.00 -3.03 0.00 0.00 36.82 34.67 1pa4 h ILE 14 CO 0.01 0.00 -0.07 -0.09 -0.68 0.00 0.00 178.15 177.31 1pa4 h ARG 15 N -0.27 0.00 0.47 2.37 2.43 -0.51 -2.76 114.38 116.11 1pa4 h ARG 15 Ca 0.14 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.29 1pa4 h ARG 15 Cb 0.50 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.04 1pa4 h ARG 15 CO -0.42 0.07 -0.33 1.25 -1.51 0.00 0.00 179.97 179.03 1pa4 h LEU 16 N 0.00 -0.86 -0.96 3.80 5.85 0.11 -0.73 115.31 122.51 1pa4 h LEU 16 Ca -0.00 0.05 0.23 0.00 0.84 0.00 0.00 57.88 59.01 1pa4 h LEU 16 Cb 0.14 0.26 -0.12 0.00 0.37 0.00 0.00 40.66 41.31 1pa4 h LEU 16 CO 0.01 -0.49 0.53 0.40 -0.34 0.00 0.00 178.44 178.55 1pa4 h ILE 17 N -0.76 0.53 -0.21 4.05 1.08 -1.14 0.23 117.51 121.29 1pa4 h ILE 17 Ca -0.06 -0.18 0.05 0.00 -0.39 0.00 0.00 64.86 64.28 1pa4 h ILE 17 Cb 0.63 -0.05 -0.06 0.00 -3.07 0.00 0.00 36.82 34.27 1pa4 h ILE 17 CO 0.04 0.10 -0.18 -1.13 -0.69 0.00 0.00 178.15 176.29 1pa4 h ASN 18 N 0.53 -0.56 -0.87 1.72 -1.24 -1.12 0.16 115.58 114.20 1pa4 h ASN 18 Ca 0.61 0.11 0.20 0.00 0.71 0.00 0.00 56.30 57.94 1pa4 h ASN 18 Cb 1.15 0.28 -0.12 0.00 0.73 0.00 0.00 38.32 40.35 1pa4 h ASN 18 CO -0.49 -0.22 0.37 0.03 -1.29 0.00 0.00 177.43 175.83 1pa4 h ARG 19 N -0.18 0.39 -0.04 6.67 2.47 0.95 0.89 114.38 125.52 1pa4 h ARG 19 Ca 0.13 -0.02 -0.11 0.00 -1.26 0.00 0.00 59.98 58.72 1pa4 h ARG 19 Cb 0.37 -0.09 -0.01 0.00 -1.65 0.00 0.00 29.97 28.59 1pa4 h ARG 19 CO -0.32 0.26 -0.46 0.00 0.56 0.00 0.00 179.97 180.01 1pa4 h THR 20 N 0.40 1.33 -0.24 2.04 1.03 -0.72 0.89 112.91 117.66 1pa4 h THR 20 Ca 0.53 -1.62 -0.18 0.00 -0.01 0.00 0.00 66.41 65.13 1pa4 h THR 20 Cb 0.97 1.82 0.00 0.00 -1.07 0.00 0.00 68.15 69.87 1pa4 h THR 20 CO -0.51 0.47 -0.57 0.58 -0.01 0.00 0.00 175.52 175.48 1pa4 h VAL 21 N 0.08 1.29 0.00 0.00 2.07 0.32 2.15 116.25 122.17 1pa4 h VAL 21 Ca 0.00 -1.77 -0.20 0.00 0.82 0.00 0.00 66.70 65.56 1pa4 h VAL 21 Cb 0.85 1.77 -0.03 0.00 -1.52 0.00 0.00 31.29 32.36 1pa4 h VAL 21 CO 0.06 0.57 -0.94 0.16 0.02 0.00 0.00 177.57 177.44 1pa4 h ILE 22 N 0.56 1.66 -0.01 4.57 -0.00 0.34 -3.10 117.51 121.53 1pa4 h ILE 22 Ca -0.00 -3.25 0.00 0.00 -0.00 0.00 0.00 64.86 61.60 1pa4 h ILE 22 Cb 1.19 2.76 0.00 0.00 -0.00 0.00 0.00 36.82 40.77 1pa4 h ILE 22 CO 0.12 0.92 -0.37 1.57 -0.00 0.00 0.00 178.15 180.40 1pa4 n HIS 23 N -3.39 0.00 -1.60 0.16 -0.00 0.31 -4.97 115.22 105.73 1pa4 n HIS 23 Ca -0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 1pa4 n HIS 23 Cb 0.90 -0.07 0.00 0.00 -0.12 0.00 0.00 29.99 30.70 1pa4 n HIS 23 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1pa4 n GLU 24 N -0.44 0.00 -2.90 1.57 4.07 0.73 -4.96 120.64 118.70 1pa4 n GLU 24 Ca 0.11 0.00 -0.08 0.00 -0.06 0.00 0.00 57.16 57.12 1pa4 n GLU 24 Cb 0.39 0.00 0.04 0.00 -0.06 0.00 0.00 31.44 31.81 1pa4 n GLU 24 CO 0.00 0.00 0.00 -0.89 -0.06 0.00 0.00 177.13 176.18 1pa4 n ILE 25 N 0.00 -8.13 0.00 6.31 2.08 -1.24 -4.49 119.36 113.90 1pa4 n ILE 25 Ca 0.00 -0.82 0.00 0.00 0.56 0.00 0.00 62.75 62.49 1pa4 n ILE 25 Cb 0.00 -6.10 0.00 0.00 -0.75 0.00 0.00 39.64 32.79 1pa4 n ILE 25 CO 0.00 0.00 0.00 -1.22 0.56 0.00 0.00 176.55 175.89 1pa4 n TYR 26 N -2.50 0.00 -1.53 1.39 4.02 -1.26 -3.25 117.16 114.04 1pa4 n TYR 26 Ca -0.04 0.00 -0.14 0.00 -0.01 0.00 0.00 57.90 57.71 1pa4 n TYR 26 Cb 0.57 -0.02 -0.11 0.00 -0.02 0.00 0.00 39.34 39.76 1pa4 n TYR 26 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1pa4 n ASN 27 N -0.97 0.94 -2.39 7.72 4.13 -1.26 -4.66 115.26 118.76 1pa4 n ASN 27 Ca 0.00 -1.45 -0.12 0.00 1.68 0.00 0.00 54.58 54.69 1pa4 n ASN 27 Cb 0.00 -1.41 -0.12 0.00 -1.54 0.00 0.00 39.78 36.71 1pa4 n ASN 27 CO 0.00 0.00 0.00 -1.84 0.28 0.00 0.00 177.26 175.70 1pa4 n GLU 28 N 7.88 0.00 -3.55 3.52 0.28 -1.20 -4.73 120.64 122.85 1pa4 n GLU 28 Ca 0.48 0.00 -0.11 0.00 -0.16 0.00 0.00 57.16 57.38 1pa4 n GLU 28 Cb 0.38 -0.54 -0.02 0.00 1.43 0.00 0.00 31.44 32.70 1pa4 n GLU 28 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 1pa4 s THR 29 N 0.08 0.00 0.00 3.84 2.01 -1.26 -4.91 115.64 115.40 1pa4 s THR 29 Ca 0.70 -0.29 0.00 0.00 0.31 0.00 0.00 61.69 62.41 1pa4 s THR 29 Cb -0.46 -1.29 0.00 0.00 0.01 0.00 0.00 72.50 70.77 1pa4 s THR 29 CO 0.30 -0.00 0.00 1.33 -0.69 0.00 0.00 174.62 175.56 1pa4 n VAL 30 N -0.40 0.00 0.17 3.82 0.24 -1.26 -4.75 118.33 116.15 1pa4 n VAL 30 Ca -0.13 0.00 0.15 0.00 -2.04 0.00 0.00 64.34 62.32 1pa4 n VAL 30 Cb 0.63 0.00 0.73 0.00 -1.47 0.00 0.00 33.84 33.74 1pa4 n VAL 30 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 1pa4 h LYS 31 N 0.44 0.00 0.04 7.34 3.64 -1.94 -1.15 116.57 124.94 1pa4 h LYS 31 Ca 0.00 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.24 1pa4 h LYS 31 Cb 0.00 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 31.83 1pa4 h LYS 31 CO 0.00 0.00 -0.57 0.00 -2.27 0.00 0.00 179.45 176.61 1pa4 h THR 32 N 0.00 1.49 -2.27 1.00 1.03 -1.96 -3.43 112.91 108.77 1pa4 h THR 32 Ca 0.10 -2.19 -0.58 0.00 -0.01 0.00 0.00 66.41 63.73 1pa4 h THR 32 Cb 0.45 2.82 -0.01 0.00 -1.07 0.00 0.00 68.15 70.33 1pa4 h THR 32 CO -0.00 0.62 1.40 -0.83 -0.01 0.00 0.00 175.52 176.71 1pa4 s GLY 33 N -4.15 0.59 0.00 2.99 0.00 -0.44 -4.58 107.32 101.74 1pa4 s GLY 33 Ca -0.14 0.52 0.07 0.00 0.00 0.00 0.00 44.72 45.16 1pa4 s GLY 33 CO 0.81 3.58 1.14 -2.39 0.00 0.00 0.00 173.10 176.24 1pa4 n HIS 34 N 11.25 0.28 -0.51 1.90 1.44 -1.26 -4.91 115.22 123.41 1pa4 n HIS 34 Ca 0.27 -0.48 0.07 0.00 -2.01 0.00 0.00 57.72 55.57 1pa4 n HIS 34 Cb 0.46 -0.03 -0.02 0.00 0.12 0.00 0.00 29.99 30.52 1pa4 n HIS 34 CO 0.00 0.00 0.00 0.28 -2.81 0.00 0.00 176.34 173.81 1pa4 n VAL 35 N 0.14 0.00 -0.01 0.61 0.31 -1.26 -4.80 118.33 113.32 1pa4 n VAL 35 Ca 0.07 0.10 0.02 0.00 -0.01 0.00 0.00 64.34 64.52 1pa4 n VAL 35 Cb 0.35 -0.28 -0.04 0.00 -0.91 0.00 0.00 33.84 32.96 1pa4 n VAL 35 CO 0.00 0.00 0.00 0.35 -1.32 0.00 0.00 176.83 175.86 1pa4 n THR 36 N -2.75 0.06 0.00 2.52 -2.24 -1.26 -4.56 114.28 106.06 1pa4 n THR 36 Ca -0.01 -0.15 0.00 0.00 -2.27 0.00 0.00 64.05 61.62 1pa4 n THR 36 Cb 0.23 0.15 0.00 0.00 -2.10 0.00 0.00 70.33 68.62 1pa4 n THR 36 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1pa4 n HIS 37 N -1.79 -0.76 -1.97 4.78 8.25 -1.26 -5.13 115.22 117.35 1pa4 n HIS 37 Ca -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 1pa4 n HIS 37 Cb 0.24 0.15 0.00 0.00 1.12 0.00 0.00 29.99 31.50 1pa4 n HIS 37 CO 0.00 0.00 0.00 1.55 0.64 0.00 0.00 176.34 178.53 1pa4 n VAL 38 N -1.79 -9.61 -3.66 1.59 3.14 -1.26 -4.92 118.33 101.83 1pa4 n VAL 38 Ca 0.00 2.71 -0.36 0.00 -2.96 0.00 0.00 64.34 63.73 1pa4 n VAL 38 Cb 0.00 -4.19 -0.07 0.00 -1.06 0.00 0.00 33.84 28.51 1pa4 n VAL 38 CO 0.00 0.00 0.00 -1.59 -6.46 0.00 0.00 176.83 168.78 1pa4 s LYS 39 N -0.80 4.09 -0.20 1.45 -2.85 -1.06 -4.98 119.74 115.39 1pa4 s LYS 39 Ca 0.00 -0.04 -0.02 0.00 -1.00 0.00 0.00 55.97 54.92 1pa4 s LYS 39 Cb 0.00 -3.38 0.00 0.00 -2.06 0.00 0.00 37.83 32.39 1pa4 s LYS 39 CO 0.00 0.37 -0.10 -0.51 0.10 0.00 0.00 175.35 175.20 1pa4 s LEU 40 N 0.11 2.61 0.15 2.77 2.01 -1.26 -2.54 118.68 122.54 1pa4 s LEU 40 Ca 0.14 -0.48 -0.19 0.00 0.01 0.00 0.00 54.13 53.61 1pa4 s LEU 40 Cb -0.12 -1.64 0.04 0.00 0.01 0.00 0.00 46.19 44.48 1pa4 s LEU 40 CO 0.02 -0.00 0.49 -0.44 1.01 0.00 0.00 176.35 177.43 1pa4 s SER 41 N 1.34 -0.34 0.00 2.29 0.01 -0.80 -4.89 113.70 111.31 1pa4 s SER 41 Ca 0.04 -0.26 0.00 0.00 1.31 0.00 0.00 55.95 57.04 1pa4 s SER 41 Cb -0.14 0.54 0.00 0.00 0.21 0.00 0.00 66.02 66.63 1pa4 s SER 41 CO -0.06 -0.94 0.00 -0.67 0.41 0.00 0.00 173.24 171.98 1pa4 n ASP 42 N -0.30 -2.20 -0.41 2.44 -0.08 -1.26 -1.27 116.55 113.46 1pa4 n ASP 42 Ca -0.15 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.13 1pa4 n ASP 42 Cb 0.64 -0.56 0.00 0.00 2.34 0.00 0.00 41.12 43.54 1pa4 n ASP 42 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1pa4 n ASP 43 N -0.05 -1.74 0.00 1.67 2.03 -1.26 -3.47 116.55 113.73 1pa4 n ASP 43 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1pa4 n ASP 43 Cb 0.03 -0.46 0.00 0.00 -0.72 0.00 0.00 41.12 39.97 1pa4 n ASP 43 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1pa4 n LEU 44 N -0.41 0.00 -0.07 -2.67 4.77 -1.15 -4.80 117.00 112.66 1pa4 n LEU 44 Ca 0.00 0.00 0.25 0.00 -0.03 0.00 0.00 56.01 56.23 1pa4 n LEU 44 Cb 0.46 0.00 0.58 0.00 -2.33 0.00 0.00 43.42 42.12 1pa4 n LEU 44 CO 0.00 0.00 1.22 -0.07 -1.33 0.00 0.00 177.39 177.21 1pa4 h LEU 45 N 0.00 0.00 -7.51 2.23 3.38 -1.65 -3.21 115.31 108.56 1pa4 h LEU 45 Ca 0.00 0.00 -0.60 0.00 0.09 0.00 0.00 57.88 57.37 1pa4 h LEU 45 Cb 0.00 0.00 -0.39 0.00 0.09 0.00 0.00 40.66 40.36 1pa4 h LEU 45 CO 0.00 0.00 -0.77 -1.00 0.09 0.00 0.00 178.44 176.76 1pa4 s HIS 46 N -4.50 2.33 -0.24 1.13 3.76 -0.40 -2.13 115.29 115.25 1pa4 s HIS 46 Ca -0.03 -1.86 0.00 0.00 -0.15 0.00 0.00 55.06 53.01 1pa4 s HIS 46 Cb 0.14 -1.77 0.06 0.00 1.11 0.00 0.00 32.58 32.13 1pa4 s HIS 46 CO 0.50 -0.81 -0.02 0.08 -0.85 0.00 0.00 174.74 173.63 1pa4 s VAL 47 N 1.41 1.36 -0.49 -0.90 1.01 -1.21 -1.91 120.40 119.66 1pa4 s VAL 47 Ca 0.01 -1.18 -0.14 0.00 0.00 0.00 0.00 61.98 60.66 1pa4 s VAL 47 Cb -0.18 -1.71 0.10 0.00 0.00 0.00 0.00 36.38 34.59 1pa4 s VAL 47 CO -0.11 -0.19 0.42 -0.89 0.00 0.00 0.00 175.10 174.34 1pa4 s THR 48 N 1.46 5.00 -0.32 3.92 2.01 -1.05 -0.82 115.64 125.83 1pa4 s THR 48 Ca -0.03 -1.37 -0.20 0.00 0.31 0.00 0.00 61.69 60.41 1pa4 s THR 48 Cb -0.18 -4.12 -0.01 0.00 0.01 0.00 0.00 72.50 68.20 1pa4 s THR 48 CO -0.08 -0.71 0.60 0.68 -0.69 0.00 0.00 174.62 174.42 1pa4 s VAL 49 N 1.57 4.95 0.18 3.82 -7.23 0.80 -2.55 120.40 121.93 1pa4 s VAL 49 Ca 0.04 0.70 -0.08 0.00 -1.81 0.00 0.00 61.98 60.83 1pa4 s VAL 49 Cb -0.27 -4.00 0.01 0.00 0.56 0.00 0.00 36.38 32.69 1pa4 s VAL 49 CO 0.04 -0.18 1.57 1.88 -0.31 0.00 0.00 175.10 178.10 1pa4 h TYR 50 N 8.29 1.04 -4.55 2.82 -1.99 -1.87 0.26 116.97 120.98 1pa4 h TYR 50 Ca -0.27 -0.25 0.00 0.00 2.00 0.00 0.00 58.73 60.21 1pa4 h TYR 50 Cb 1.12 -0.24 0.00 0.00 2.00 0.00 0.00 36.73 39.61 1pa4 h TYR 50 CO 0.75 1.05 -0.99 1.28 -0.00 0.00 0.00 178.16 180.25 1pa4 n LEU 51 N -4.10 -6.33 0.00 3.88 4.77 -1.26 -3.28 117.00 110.67 1pa4 n LEU 51 Ca -0.00 3.26 0.00 0.00 -0.03 0.00 0.00 56.01 59.24 1pa4 n LEU 51 Cb 0.46 -3.25 0.00 0.00 -2.33 0.00 0.00 43.42 38.30 1pa4 n LEU 51 CO 0.46 -2.14 0.19 -0.67 -1.33 0.00 0.00 177.39 173.90 1pa4 n ASP 52 N 1.96 0.68 0.00 -1.43 -0.08 -1.26 -4.77 116.55 111.64 1pa4 n ASP 52 Ca 0.00 -1.09 0.00 0.00 -1.51 0.00 0.00 54.79 52.19 1pa4 n ASP 52 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1pa4 n ASP 52 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1pa4 n TYR 54 N 0.00 0.00 -2.04 0.00 4.02 -1.26 -4.69 117.16 113.19 1pa4 n TYR 54 Ca 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 57.90 57.87 1pa4 n TYR 54 Cb 0.00 -0.61 -0.02 0.00 -0.02 0.00 0.00 39.34 38.68 1pa4 n TYR 54 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1pa4 n ASN 55 N -3.93 -0.26 0.00 7.72 4.13 -0.88 -4.95 115.26 117.09 1pa4 n ASN 55 Ca -0.32 -1.54 0.00 0.00 1.68 0.00 0.00 54.58 54.41 1pa4 n ASN 55 Cb 0.68 0.06 0.00 0.00 -1.54 0.00 0.00 39.78 38.98 1pa4 n ASN 55 CO 0.00 0.00 0.00 -1.14 0.28 0.00 0.00 177.26 176.40 1pa4 n ARG 56 N 0.04 -0.02 0.10 3.52 3.00 -0.97 -4.82 116.66 117.52 1pa4 n ARG 56 Ca -0.09 0.01 0.13 0.00 -0.00 0.00 0.00 57.85 57.89 1pa4 n ARG 56 Cb 0.64 -2.95 0.35 0.00 0.00 0.00 0.00 32.46 30.50 1pa4 n ARG 56 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.63 178.56 1pa4 h GLU 57 N 2.28 0.00 -0.00 -0.14 5.08 -1.93 -3.25 114.58 116.63 1pa4 h GLU 57 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1pa4 h GLU 57 Cb 0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1pa4 h GLU 57 CO 0.00 0.00 -0.08 1.04 -1.00 0.00 0.00 179.01 178.97 1pa4 n GLN 58 N -2.29 5.49 -0.26 2.33 6.02 -1.26 -4.70 117.38 122.71 1pa4 n GLN 58 Ca 0.05 -0.08 -0.01 0.00 -0.01 0.00 0.00 57.00 56.95 1pa4 n GLN 58 Cb 0.44 -0.64 0.05 0.00 1.02 0.00 0.00 30.24 31.11 1pa4 n GLN 58 CO 0.00 0.00 0.00 0.97 -1.01 0.00 0.00 177.06 177.02 1pa4 h ILE 59 N 0.05 0.18 -1.09 5.09 6.09 -1.88 1.04 117.51 126.98 1pa4 h ILE 59 Ca 0.00 0.00 0.42 0.00 -1.37 0.00 0.00 64.86 63.91 1pa4 h ILE 59 Cb 0.05 0.18 -0.15 0.00 0.47 0.00 0.00 36.82 37.36 1pa4 h ILE 59 CO 0.00 0.00 0.65 0.47 -3.07 0.00 0.00 178.15 176.20 1pa4 n ASP 60 N -5.47 0.27 0.07 2.19 8.00 -1.26 0.23 116.55 120.57 1pa4 n ASP 60 Ca 0.08 1.44 -0.22 0.00 0.71 0.00 0.00 54.79 56.80 1pa4 n ASP 60 Cb 0.38 -0.70 -0.15 0.00 -0.02 0.00 0.00 41.12 40.63 1pa4 n ASP 60 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 1pa4 h ARG 61 N 0.00 0.38 0.55 -1.24 2.47 0.67 -2.16 114.38 115.05 1pa4 h ARG 61 Ca 0.81 -0.64 -0.03 0.00 -1.26 0.00 0.00 59.98 58.86 1pa4 h ARG 61 Cb 2.34 0.24 0.01 0.00 -1.65 0.00 0.00 29.97 30.91 1pa4 h ARG 61 CO -0.60 1.31 -0.27 0.28 0.56 0.00 0.00 179.97 181.26 1pa4 h VAL 62 N -0.10 0.00 -0.86 2.04 2.07 0.42 0.22 116.25 120.05 1pa4 h VAL 62 Ca -0.26 -0.19 0.11 0.00 0.82 0.00 0.00 66.70 67.18 1pa4 h VAL 62 Cb 1.93 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 31.63 1pa4 h VAL 62 CO 0.17 0.00 0.56 0.58 0.02 0.00 0.00 177.57 178.90 1pa4 h VAL 63 N -0.93 0.92 -0.88 2.57 2.07 0.26 0.56 116.25 120.82 1pa4 h VAL 63 Ca -0.08 -0.26 -0.01 0.00 0.82 0.00 0.00 66.70 67.17 1pa4 h VAL 63 Cb 0.57 0.08 -0.04 0.00 -1.52 0.00 0.00 31.29 30.38 1pa4 h VAL 63 CO 0.12 0.14 0.49 1.23 0.02 0.00 0.00 177.57 179.58 1pa4 h GLY 64 N 0.77 1.30 1.17 2.17 0.00 -1.29 -1.78 103.07 105.42 1pa4 h GLY 64 Ca 0.41 -0.57 -0.28 0.00 0.00 0.00 0.00 47.33 46.89 1pa4 h GLY 64 CO -0.17 0.55 -1.13 0.00 0.00 0.00 0.00 176.54 175.79 1pa4 h ALA 65 N 1.32 0.03 -0.20 3.60 0.00 0.12 -3.14 119.26 120.99 1pa4 h ALA 65 Ca 0.31 -0.73 0.06 0.00 0.00 0.00 0.00 54.91 54.55 1pa4 h ALA 65 Cb 0.01 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1pa4 h ALA 65 CO -0.05 0.65 0.25 0.74 0.00 0.00 0.00 179.25 180.84 1pa4 h PHE 66 N 0.27 0.00 -0.08 0.00 0.04 0.38 0.75 116.94 118.29 1pa4 h PHE 66 Ca -0.16 0.00 -0.06 0.00 2.80 0.00 0.00 57.97 60.54 1pa4 h PHE 66 Cb 1.80 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.96 1pa4 h PHE 66 CO 0.12 0.00 -0.19 -0.97 -0.60 0.00 0.00 178.31 176.66 1pa4 h ASN 67 N 0.00 0.31 0.74 2.17 -0.73 -1.28 -2.02 115.58 114.77 1pa4 h ASN 67 Ca 0.10 -0.58 0.00 0.00 1.87 0.00 0.00 56.30 57.68 1pa4 h ASN 67 Cb 0.59 -0.09 0.00 0.00 0.27 0.00 0.00 38.32 39.09 1pa4 h ASN 67 CO -0.00 0.84 0.00 0.00 -0.37 0.00 0.00 177.43 177.90 1pa4 n GLN 68 N -4.55 0.02 0.00 6.67 10.64 -0.07 -3.95 117.38 126.15 1pa4 n GLN 68 Ca -0.08 0.16 0.00 0.00 -1.83 0.00 0.00 57.00 55.26 1pa4 n GLN 68 Cb 0.41 -1.53 0.00 0.00 -0.86 0.00 0.00 30.24 28.26 1pa4 n GLN 68 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1pa4 n ALA 69 N -1.53 0.00 0.00 2.61 0.00 0.06 -4.75 120.51 116.90 1pa4 n ALA 69 Ca 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.48 1pa4 n ALA 69 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.70 1pa4 n ALA 69 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1pa4 n LYS 70 N -1.03 0.00 -0.06 0.00 4.01 -0.78 -1.18 118.16 119.13 1pa4 n LYS 70 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 1pa4 n LYS 70 Cb 0.00 0.00 0.01 0.00 -0.51 0.00 0.00 35.03 34.53 1pa4 n LYS 70 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1pa4 n GLY 71 N 0.00 -0.29 0.25 0.72 0.00 -1.26 0.22 105.19 104.83 1pa4 n GLY 71 Ca 0.00 0.17 -0.09 0.00 0.00 0.00 0.00 46.02 46.09 1pa4 n GLY 71 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1pa4 h VAL 72 N 0.00 0.00 -0.58 1.61 -1.51 -1.48 0.43 116.25 114.72 1pa4 h VAL 72 Ca 0.06 0.00 0.12 0.00 -1.23 0.00 0.00 66.70 65.64 1pa4 h VAL 72 Cb 0.10 0.00 -0.11 0.00 -2.13 0.00 0.00 31.29 29.14 1pa4 h VAL 72 CO -0.15 0.00 -0.17 -0.26 -1.23 0.00 0.00 177.57 175.76 1pa4 h PHE 73 N -0.54 -0.37 0.00 5.19 0.04 0.25 0.97 116.94 122.47 1pa4 h PHE 73 Ca -0.04 0.05 -0.00 0.00 2.80 0.00 0.00 57.97 60.78 1pa4 h PHE 73 Cb 0.45 0.25 -0.00 0.00 2.20 0.00 0.00 35.95 38.86 1pa4 h PHE 73 CO -0.08 -0.27 -0.02 0.66 -0.60 0.00 0.00 178.31 178.00 1pa4 h SER 74 N -0.02 0.00 -0.06 2.17 4.64 -0.26 -0.68 113.55 119.35 1pa4 h SER 74 Ca 0.28 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.44 1pa4 h SER 74 Cb 0.45 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.53 1pa4 h SER 74 CO -0.61 0.02 -0.51 -0.09 -0.87 0.00 0.00 176.83 174.77 1pa4 h ARG 75 N 0.00 0.63 0.41 4.77 2.43 0.56 -1.27 114.38 121.92 1pa4 h ARG 75 Ca -0.00 -0.38 -0.01 0.00 -0.81 0.00 0.00 59.98 58.78 1pa4 h ARG 75 Cb 0.07 0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.63 1pa4 h ARG 75 CO 0.00 0.99 -0.47 0.28 -1.51 0.00 0.00 179.97 179.26 1pa4 h VAL 76 N 0.49 0.00 -0.02 0.20 2.07 -0.19 -1.05 116.25 117.75 1pa4 h VAL 76 Ca 0.02 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.53 1pa4 h VAL 76 Cb 1.06 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.83 1pa4 h VAL 76 CO 0.10 0.00 -0.05 -0.07 0.02 0.00 0.00 177.57 177.57 1pa4 h LEU 77 N -0.90 0.02 -0.79 2.57 4.07 -1.59 -1.79 115.31 116.91 1pa4 h LEU 77 Ca -0.05 -0.00 0.17 0.00 0.08 0.00 0.00 57.88 58.08 1pa4 h LEU 77 Cb 0.79 -0.01 -0.11 0.00 1.08 0.00 0.00 40.66 42.41 1pa4 h LEU 77 CO -0.09 0.08 0.27 0.00 -1.08 0.00 0.00 178.44 177.62 1pa4 h ALA 78 N 1.93 1.11 -1.60 1.53 0.00 0.04 0.69 119.26 122.96 1pa4 h ALA 78 Ca 0.01 0.15 0.47 0.00 0.00 0.00 0.00 54.91 55.53 1pa4 h ALA 78 Cb 0.10 0.17 -0.06 0.00 0.00 0.00 0.00 17.79 18.00 1pa4 h ALA 78 CO 0.01 -0.30 1.22 1.25 0.00 0.00 0.00 179.25 181.43 1pa4 h HIS 79 N 0.35 0.00 0.00 0.00 6.17 -0.75 -3.17 115.15 117.75 1pa4 h HIS 79 Ca 0.45 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.53 1pa4 h HIS 79 Cb 0.78 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.71 1pa4 h HIS 79 CO -0.20 0.00 0.00 0.09 0.71 0.00 0.00 177.93 178.53 1pa4 n ASN 80 N -3.90 0.00 -4.67 3.26 3.02 0.23 -4.98 115.26 108.22 1pa4 n ASN 80 Ca 0.36 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.52 1pa4 n ASN 80 Cb 1.71 0.00 -0.07 0.00 -0.61 0.00 0.00 39.78 40.81 1pa4 n ASN 80 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 1pa4 s LEU 81 N -2.06 4.16 -0.34 3.41 1.43 -0.32 -5.04 118.68 119.92 1pa4 s LEU 81 Ca 0.00 0.63 0.02 0.00 -1.03 0.00 0.00 54.13 53.75 1pa4 s LEU 81 Cb 0.00 -2.65 0.10 0.00 0.03 0.00 0.00 46.19 43.67 1pa4 s LEU 81 CO 0.00 -0.14 0.08 -0.47 0.23 0.00 0.00 176.35 176.06 1pa4 s TYR 82 N 1.49 2.82 0.03 0.29 6.14 -1.25 -3.48 117.35 123.39 1pa4 s TYR 82 Ca 0.23 -2.47 -0.27 0.00 0.64 0.00 0.00 57.07 55.20 1pa4 s TYR 82 Cb -0.15 -2.38 0.09 0.00 0.42 0.00 0.00 41.96 39.93 1pa4 s TYR 82 CO 0.09 -0.91 0.75 -1.17 0.64 0.00 0.00 175.55 174.96 1pa4 s LEU 83 N 1.13 -0.50 0.00 6.97 0.20 -1.26 -5.07 118.68 120.15 1pa4 s LEU 83 Ca 0.11 0.19 0.00 0.00 0.69 0.00 0.00 54.13 55.12 1pa4 s LEU 83 Cb -0.19 2.32 0.00 0.00 -0.43 0.00 0.00 46.19 47.90 1pa4 s LEU 83 CO -0.15 -0.72 0.60 0.00 -0.29 0.00 0.00 176.35 175.80 1pa4 n ALA 84 N 0.05 -0.05 -2.02 5.97 0.00 -1.26 -3.02 120.51 120.18 1pa4 n ALA 84 Ca -0.14 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 52.88 1pa4 n ALA 84 Cb 0.62 0.14 0.00 0.00 0.00 0.00 0.00 19.45 20.21 1pa4 n ALA 84 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1pa4 n LYS 85 N -1.08 3.13 -2.77 0.00 4.76 -1.26 -4.57 118.16 116.37 1pa4 n LYS 85 Ca 0.00 -2.98 -0.03 0.00 -2.87 0.00 0.00 58.31 52.43 1pa4 n LYS 85 Cb 0.00 -3.19 0.02 0.00 -1.84 0.00 0.00 35.03 30.02 1pa4 n LYS 85 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1pa4 s ALA 86 N 2.37 -2.93 0.00 7.82 0.00 -1.17 -5.12 121.76 122.72 1pa4 s ALA 86 Ca 0.45 -0.01 0.00 0.00 0.00 0.00 0.00 51.96 52.41 1pa4 s ALA 86 Cb 0.11 -2.81 0.00 0.00 0.00 0.00 0.00 23.12 20.42 1pa4 s ALA 86 CO -0.05 -2.33 0.00 1.55 0.00 0.00 0.00 175.76 174.93 1pa4 n VAL 87 N 2.97 0.00 0.00 0.00 3.14 -0.90 -4.37 118.33 119.17 1pa4 n VAL 87 Ca 0.15 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.53 1pa4 n VAL 87 Cb 0.59 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.37 1pa4 n VAL 87 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1pa4 n GLN 88 N -1.19 0.00 -1.47 1.45 6.02 -1.26 -4.99 117.38 115.95 1pa4 n GLN 88 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1pa4 n GLN 88 Cb 0.00 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.26 1pa4 n GLN 88 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 1pa4 n ILE 89 N 0.00 -8.73 -4.59 5.09 5.41 -1.26 -3.84 119.36 111.44 1pa4 n ILE 89 Ca 0.00 1.97 -0.23 0.00 1.00 0.00 0.00 62.75 65.49 1pa4 n ILE 89 Cb 0.00 -4.19 -0.14 0.00 -0.71 0.00 0.00 39.64 34.59 1pa4 n ILE 89 CO 0.00 0.00 0.00 -2.28 0.00 0.00 0.00 176.55 174.27 1pa4 s HIS 90 N -0.31 1.44 0.32 1.39 2.46 -0.00 -4.93 115.29 115.66 1pa4 s HIS 90 Ca 0.00 -0.32 -0.04 0.00 0.47 0.00 0.00 55.06 55.17 1pa4 s HIS 90 Cb 0.00 -0.88 -0.05 0.00 -0.13 0.00 0.00 32.58 31.52 1pa4 s HIS 90 CO 0.00 0.02 0.59 -0.59 -2.47 0.00 0.00 174.74 172.29 1pa4 s PHE 91 N -0.62 3.49 -0.49 3.88 -0.12 -1.26 -0.14 117.98 122.72 1pa4 s PHE 91 Ca 0.05 0.63 0.06 0.00 -0.05 0.00 0.00 56.93 57.62 1pa4 s PHE 91 Cb -0.07 -2.10 0.19 0.00 -0.63 0.00 0.00 43.02 40.40 1pa4 s PHE 91 CO 0.01 0.11 0.64 0.28 -0.05 0.00 0.00 175.22 176.21 1pa4 n VAL 92 N -1.22 -0.31 -0.17 -2.49 0.31 0.92 -4.80 118.33 110.57 1pa4 n VAL 92 Ca -0.02 -1.68 0.08 0.00 -0.01 0.00 0.00 64.34 62.72 1pa4 n VAL 92 Cb 0.54 0.33 0.17 0.00 -0.91 0.00 0.00 33.84 33.97 1pa4 n VAL 92 CO 0.00 0.00 0.00 2.29 -1.32 0.00 0.00 176.83 177.80 1pa4 n LYS 93 N 2.80 -0.04 0.00 5.55 2.85 -1.21 -4.09 118.16 124.02 1pa4 n LYS 93 Ca 0.20 0.75 0.00 0.00 -1.05 0.00 0.00 58.31 58.21 1pa4 n LYS 93 Cb 0.54 -1.21 0.00 0.00 -0.65 0.00 0.00 35.03 33.71 1pa4 n LYS 93 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1pa4 n ASP 94 N -4.54 0.00 0.00 -5.58 5.68 -1.26 -4.78 116.55 106.06 1pa4 n ASP 94 Ca 0.13 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.42 1pa4 n ASP 94 Cb 0.42 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.40 1pa4 n ASP 94 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 1pa4 n LYS 95 N 0.00 0.00 0.00 0.11 4.01 -1.26 -0.04 118.16 120.98 1pa4 n LYS 95 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 1pa4 n LYS 95 Cb 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.52 1pa4 n LYS 95 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pa4 n ALA 96 N 0.00 0.00 -2.11 7.82 0.00 -1.26 -4.96 120.51 120.00 1pa4 n ALA 96 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1pa4 n ALA 96 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1pa4 n ALA 96 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 1pa4 n ILE 97 N -2.00 0.00 -2.42 0.00 -5.35 -1.13 -4.97 119.36 103.50 1pa4 n ILE 97 Ca 0.00 -0.22 -0.06 0.00 -0.27 0.00 0.00 62.75 62.20 1pa4 n ILE 97 Cb 0.00 0.52 -0.00 0.00 -1.74 0.00 0.00 39.64 38.42 1pa4 n ILE 97 CO 0.00 0.00 0.00 -0.67 -1.76 0.00 0.00 176.55 174.12 1pa4 n ASP 98 N 0.11 -2.44 -3.37 7.28 2.03 0.95 -2.02 116.55 119.09 1pa4 n ASP 98 Ca -0.14 0.34 -0.30 0.00 0.52 0.00 0.00 54.79 55.21 1pa4 n ASP 98 Cb 0.76 -2.16 0.03 0.00 -0.72 0.00 0.00 41.12 39.04 1pa4 n ASP 98 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1pa4 n ASN 99 N -1.58 -6.06 0.04 1.67 4.13 -1.26 -4.94 115.26 107.26 1pa4 n ASN 99 Ca -0.07 -0.07 0.00 0.00 1.68 0.00 0.00 54.58 56.12 1pa4 n ASN 99 Cb 0.54 -2.60 0.00 0.00 -1.54 0.00 0.00 39.78 36.18 1pa4 n ASN 99 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1pa4 n ALA 100 N -0.46 3.00 -0.73 5.41 0.00 -0.86 -5.21 120.51 121.66 1pa4 n ALA 100 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1pa4 n ALA 100 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.09 1pa4 n ALA 100 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38